MassBank Record: EQ303306



 Alanycarb; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303306
RECORD_TITLE: Alanycarb; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3033

CH$NAME: Alanycarb CH$NAME: 5-Oxa-2,8-dithia-4,7,9-triazadodec-3-en-12-oic acid, 3,7-dimethyl-6-oxo-9-(phenylmethyl)-, ethyl ester, (Z)- CH$NAME: 3-[[[methyl-[[(Z)-1-(methylthio)ethylideneamino]oxy-oxomethyl]amino]thio]-(phenylmethyl)amino]propanoic acid ethyl ester CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H25N3O4S2 CH$EXACT_MASS: 399.12865 CH$SMILES: O=C(OCC)CCN(SN(C(=O)O\N=C(/SC)C)C)Cc1ccccc1 CH$IUPAC: InChI=1S/C17H25N3O4S2/c1-5-23-16(21)11-12-20(13-15-9-7-6-8-10-15)26-19(3)17(22)24-18-14(2)25-4/h6-10H,5,11-13H2,1-4H3/b18-14- CH$LINK: CAS 83130-01-2 CH$LINK: PUBCHEM CID:9576091 CH$LINK: INCHIKEY GMAUQNJOSOMMHI-JXAWBTAJSA-N CH$LINK: CHEMSPIDER 7850539
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 238.0897 MS$FOCUSED_ION: PRECURSOR_M/Z 400.1359 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0006-9200000000-7afe8d16be76df232957 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 59.9903 CH2NS+ 1 59.9902 0.73 62.0059 CH4NS+ 1 62.0059 -0.27 63.0229 C5H3+ 1 63.0229 -0.74 65.0386 C5H5+ 1 65.0386 0.21 73.0284 C3H5O2+ 1 73.0284 -0.35 74.0059 C2H4NS+ 1 74.0059 0.72 78.0464 C6H6+ 1 78.0464 -0.53 78.967 CH3S2+ 1 78.9671 -0.49 79.0543 C6H7+ 1 79.0542 0.42 88.0216 C3H6NS+ 1 88.0215 0.49 89.0387 C7H5+ 1 89.0386 1.72 91.0542 C7H7+ 1 91.0542 -0.18 95.0491 C6H7O+ 1 95.0491 -0.22 104.0495 C7H6N+ 1 104.0495 0.62 105.0447 C6H5N2+ 1 105.0447 -0.23 105.07 C8H9+ 1 105.0699 1.36 106.0651 C7H8N+ 1 106.0651 0.14 109.0107 C6H5S+ 1 109.0106 0.21 111.0263 C6H7S+ 1 111.0263 0.02 117.0573 C8H7N+ 1 117.0573 0.17 118.0651 C8H8N+ 1 118.0651 0.04 121.0106 C7H5S+ 1 121.0106 -0.23 122.0185 C7H6S+ 1 122.0185 -0.02 123.0262 C7H7S+ 1 123.0263 -0.47 130.0652 C9H8N+ 1 130.0651 0.8 134.0061 C7H4NS+ 2 134.0059 1.44 136.0217 C7H6NS+ 2 136.0215 0.91 138.0373 C7H8NS+ 1 138.0372 0.39 150.0373 C8H8NS+ 3 150.0372 0.62 PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 59.9903 1574526.5 77 62.0059 153134.3 7 63.0229 89428.6 4 65.0386 1822525.4 90 73.0284 3341694.7 165 74.0059 20951 1 78.0464 79035.7 3 78.967 68887.3 3 79.0543 208361.9 10 88.0216 98351.6 4 89.0387 23753.6 1 91.0542 20216618.4 999 95.0491 463730.4 22 104.0495 460913.2 22 105.0447 149320.1 7 105.07 30700.4 1 106.0651 131682.9 6 109.0107 307638.6 15 111.0263 276003.6 13 117.0573 134555.6 6 118.0651 64457.7 3 121.0106 539509.9 26 122.0185 809987.6 40 123.0262 2405443.7 118 130.0652 83197.6 4 134.0061 22470.9 1 136.0217 223960.4 11 138.0373 515677.8 25 150.0373 653921.7 32 //